5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane;hydrochloride

C23H33ClN4OS — CID 121304611

IUPAC5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane;hydrochloride
SMILESCl.Cn1c(SCCCN2CCC3(CC3c3ccccc3)C2)nnc1C1CCOCC1
InChIInChI=1S/C23H32N4OS.ClH/c1-26-21(19-8-13-28-14-9-19)24-25-22(26)29-15-5-11-27-12-10-23(17-27)16-20(23)18-6-3-2-4-7-18;/h2-4,6-7,19-20H,5,8-17H2,1H3;1H
InChIKeyHWAXWABVXVNDGX-UHFFFAOYSA-N
MW449.06 g/mol
LogP4.49
Rot. Bonds7

About 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane;hydrochloride

5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane;hydrochloride (PubChem CID 121304611) has the molecular formula C23H33ClN4OS and a molecular weight of 449.06 g/mol. Its IUPAC name is 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane;hydrochloride.

Molecular Properties

Compound Name5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane;hydrochloride
PubChem CID121304611
Molecular FormulaC23H33ClN4OS
Molecular Weight449.06 g/mol
Exact Mass448.21
IUPAC Name5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane;hydrochloride
SMILESCl.Cn1c(SCCCN2CCC3(CC3c3ccccc3)C2)nnc1C1CCOCC1
InChIInChI=1S/C23H32N4OS.ClH/c1-26-21(19-8-13-28-14-9-19)24-25-22(26)29-15-5-11-27-12-10-23(17-27)16-20(23)18-6-3-2-4-7-18;/h2-4,6-7,19-20H,5,8-17H2,1H3;1H
InChIKeyHWAXWABVXVNDGX-UHFFFAOYSA-N
XLogP4.49
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.06
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane;hydrochloride with MolForge

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Related Compounds

CID 121304437
CID 121304437
3-[(4-Tert-butylphenyl)methylsulfanyl]-4-(3-methoxypropyl)-5-methyl-1,2,4-triazole
CID 3168570
CID 121304417
CID 121304417
CID 121304500
CID 121304500
US10239870, Example 79
CID 121304407
US10239870, Example 93
CID 121304543
US10239870, Example 92
CID 121304743
US10239870, Example 89
CID 132153505
4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 134150637
US10239870, Example 295
CID 121304410
US10239870, Example 98
CID 121304413
US10239870, Example 104
CID 121304468

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane;hydrochloride?
The IUPAC name of 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane;hydrochloride (CID 121304611) is 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane;hydrochloride.
What is the SMILES notation for 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane;hydrochloride?
The canonical SMILES for 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane;hydrochloride is Cl.Cn1c(SCCCN2CCC3(CC3c3ccccc3)C2)nnc1C1CCOCC1.
What is the InChIKey of 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane;hydrochloride?
The InChIKey is HWAXWABVXVNDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4OS.ClH/c1-26-21(19-8-13-28-14-9-19)24-25-22(26)29-15-5-11-27-12-10-23(17-27)16-20(23)18-6-3-2-4-7-18;/h2-4,6-7,19-20H,5,8-17H2,1H3;1H.
What are the key properties of 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane;hydrochloride?
5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane;hydrochloride has a molecular weight of 449.06 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane;hydrochloride is sourced from PubChem (CID 121304611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).